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Compound Detail

CHEMBL5859591

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COc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)[C@H](C)C4)cccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5859591
Phase Preclinical
Structure Type MOL
InChI Key HKMXSVZYKLTDAP-HZPDHXFCSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

521.6
MW (Da)
3.21
ALogP
9
HBA
3
HBD
116.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32FN9O2
MW 521.60
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.45

Activity Summary

IC50 8 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.07 7.07 85.0 4
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 4.89 4.89 12800.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 85.0 nM 7.07 JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... -
Tyrosine-protein kinase JAK1 IC50 = 85.0 nM 7.07 Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... -
Tyrosine-protein kinase JAK1 IC50 = 85.0 nM 7.07 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK1 IC50 = 85.0 nM 7.07 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK2 IC50 = 12800.0 nM 4.89 JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... -
Tyrosine-protein kinase JAK2 IC50 = 12800.0 nM 4.89 Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... -
Tyrosine-protein kinase JAK2 IC50 = 12800.0 nM 4.89 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK2 IC50 = 12800.0 nM 4.89 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -

Data from ChEMBL 36 via Core Engine